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{
"id": "jvasp-46242",
"created_at": "2022-09-04T14:38:05.336490Z",
"updated_at": "2022-09-04T14:38:05.336522Z",
"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n4.350425 2.511726 0.000749\n2.901146 -1.674552 4.754498\n2.900862 -5.024453 -0.000112\nLi Cr Fe O\n4 3 1 8\ndirect\n0.009649 0.996707 0.001649 Li\n0.990352 0.003294 0.498349 Li\n0.500000 0.000000 0.249999 Li\n0.500000 0.000000 0.749999 Li\n0.000000 0.500000 0.002972 Cr\n-0.000000 0.500001 0.497028 Cr\n0.500000 0.500001 0.749999 Cr\n0.500000 0.500000 0.249999 Fe\n0.244858 0.272558 0.363712 O\n0.241887 0.273206 0.863387 O\n0.740656 0.273850 0.115641 O\n0.259344 0.726151 0.384357 O\n0.259344 0.726151 0.889508 O\n0.755142 0.727443 0.136286 O\n0.740656 0.273851 0.610490 O\n0.758113 0.726795 0.636610 O\n",
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"formula_full": "Li4 Cr3 Fe1 O8",
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{
"id": "jvasp-37489",
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"updated_at": "2022-09-04T14:38:05.382456Z",
"structure_string": "Yb2 Cr2 C3\n1.0\n-3.564649 -0.000964 0.000965\n1.781138 5.078330 0.012824\n-0.002703 -1.496042 -5.288942\nYb Cr C\n2 2 3\ndirect\n0.400463 0.800691 0.185813 Yb\n0.599537 0.199311 0.814189 Yb\n0.157991 0.315907 0.401395 Cr\n0.842009 0.684095 0.598606 Cr\n-0.000000 0.000000 0.500000 C\n0.687157 0.374121 0.293259 C\n0.312843 0.625881 0.706743 C\n",
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"volume": 95.66285394735519,
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"formula_full": "Yb2 Cr2 C3",
"formula_reduced": "Yb2Cr2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 4.213590885714287,
"spacegroup": 12
},
{
"id": "jvasp-47063",
"created_at": "2022-09-04T14:38:05.432428Z",
"updated_at": "2022-09-04T14:38:05.432447Z",
"structure_string": "Li2 V4 O4 F6\n1.0\n3.855935 -0.000888 0.000679\n-1.926605 4.903207 0.005424\n-0.001916 -0.014442 10.035380\nLi V O F\n2 4 4 6\ndirect\n0.133524 0.264736 0.049548 Li\n0.867734 0.733236 0.948700 Li\n0.138969 0.275426 0.449403 V\n0.185844 0.369203 0.743881 V\n0.815580 0.628763 0.254380 V\n0.862515 0.722539 0.548861 V\n0.044072 0.085604 0.616814 O\n0.690797 0.379105 0.421434 O\n0.310681 0.618863 0.576827 O\n0.957415 0.912365 0.381446 O\n0.045418 0.088643 0.879785 F\n0.692777 0.383170 0.095109 F\n0.267558 0.532715 0.261047 F\n0.733897 0.465305 0.737232 F\n0.308533 0.614707 0.903202 F\n0.955793 0.909282 0.118454 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.4628981423138887,
"density_atomic": 0.08433634571465617,
"volume": 189.71654349519062,
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"formula_full": "Li2 V4 O4 F6",
"formula_reduced": "LiV2O2F3",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 12
},
{
"id": "jvasp-36730",
"created_at": "2022-09-04T14:38:05.544603Z",
"updated_at": "2022-09-04T14:38:05.544620Z",
"structure_string": "H8 C8\n1.0\n0.033454 0.000000 -4.636869\n-5.726715 -0.000000 -1.502394\n-2.863358 5.221762 -0.751197\nH C\n8 8\ndirect\n0.268817 0.952834 0.412006 H\n0.731182 0.635164 0.412006 H\n0.731183 0.047168 0.587994 H\n0.268817 0.364838 0.587994 H\n0.821971 0.453766 0.831233 H\n0.178029 0.715003 0.831233 H\n0.178029 0.546236 0.168767 H\n0.821971 0.284999 0.168767 H\n0.234704 0.181209 0.000000 C\n0.765295 0.818792 0.000000 C\n0.960874 0.380454 0.000000 C\n0.039124 0.619548 0.000000 C\n0.369702 0.974242 0.229830 C\n0.630296 0.795931 0.229830 C\n0.630298 0.025760 0.770169 C\n0.369703 0.204071 0.770169 C\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.2449043445956625,
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"volume": 138.92126191284393,
"volume_molar": 5.228771211224832,
"formula_full": "H8 C8",
"formula_reduced": "HC",
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},
{
"id": "jvasp-44511",
"created_at": "2022-09-04T14:38:05.555882Z",
"updated_at": "2022-09-04T14:38:05.555913Z",
"structure_string": "Li3 Co4 Cu1 O8\n1.0\n-0.015561 2.971582 -5.044421\n1.619560 -2.491499 -5.044421\n-4.934690 1.499269 -2.531935\nLi Co Cu O\n3 4 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Cu\n0.481182 0.250704 0.769522 O\n0.005742 0.269537 0.761667 O\n0.507870 0.767409 0.761667 O\n0.977228 0.736751 0.759523 O\n0.022772 0.263249 0.240478 O\n0.492129 0.232592 0.238333 O\n-0.005742 0.730463 0.238334 O\n0.518818 0.749297 0.230479 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.482829128370159,
"density_atomic": 0.11789722407139151,
"volume": 135.71142260577193,
"volume_molar": 5.107958060448778,
"formula_full": "Li3 Co4 Cu1 O8",
"formula_reduced": "Li3Co4CuO8",
"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-45057",
"created_at": "2022-09-04T14:38:05.556590Z",
"updated_at": "2022-09-04T14:38:05.556619Z",
"structure_string": "Li4 Mn1 Cr5 O12\n1.0\n2.507596 4.355804 0.040889\n-2.500777 4.339376 0.020445\n0.040008 0.069495 9.988542\nLi Mn Cr O\n4 1 5 12\ndirect\n0.148682 0.499325 0.746916 Li\n0.351992 0.499325 0.253085 Li\n0.648008 0.500674 0.746916 Li\n0.851317 0.500674 0.253085 Li\n0.000000 0.000000 0.000000 Mn\n0.160508 0.678984 0.500000 Cr\n0.663242 0.673517 0.000000 Cr\n0.336758 0.326483 0.000000 Cr\n0.839492 0.321015 0.500000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.997757 0.334140 0.895012 O\n0.319800 -0.000000 0.099812 O\n0.668102 0.334141 0.104988 O\n0.834587 0.655456 0.607654 O\n0.162190 -0.000001 0.604797 O\n0.002243 0.665859 0.104989 O\n0.509955 0.655456 0.392346 O\n0.165413 0.344543 0.392346 O\n0.331898 0.665858 0.895012 O\n0.680200 -0.000002 0.900188 O\n0.490045 0.344543 0.607654 O\n0.837810 -0.000001 0.395203 O\n",
"nsites": 22,
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"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.082454861100309,
"density_atomic": 0.10115906732608829,
"volume": 217.47926885370106,
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"formula_full": "Li4 Mn1 Cr5 O12",
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"formula_anonymous": "AB4C5D12",
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"spacegroup": 12
},
{
"id": "jvasp-46243",
"created_at": "2022-09-04T14:38:05.620429Z",
"updated_at": "2022-09-04T14:38:05.620461Z",
"structure_string": "Li4 Cr3 Ga1 O8\n1.0\n4.406586 2.544133 0.000681\n2.938214 -1.695679 4.774038\n2.937664 -5.088162 -0.000069\nLi Cr Ga O\n4 3 1 8\ndirect\n0.995576 0.001558 0.999220 Li\n0.004422 0.998442 0.500780 Li\n0.500000 -0.000000 0.250000 Li\n0.500000 -0.000000 0.750000 Li\n-0.000001 0.500000 -0.000018 Cr\n-0.000000 0.500000 0.500017 Cr\n0.499999 0.500000 0.750000 Cr\n0.500000 0.500000 0.250000 Ga\n0.240982 0.272810 0.363586 O\n0.241747 0.275980 0.862001 O\n0.742865 0.273137 0.112349 O\n0.257133 0.726864 0.387651 O\n0.257131 0.726866 0.885498 O\n0.759019 0.727190 0.136414 O\n0.742868 0.273134 0.614501 O\n0.758252 0.724019 0.638000 O\n",
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],
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"formula_full": "Li4 Cr3 Ga1 O8",
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"spacegroup": 12
},
{
"id": "jvasp-14120",
"created_at": "2022-09-04T14:38:05.651130Z",
"updated_at": "2022-09-04T14:38:05.651154Z",
"structure_string": "Zn4 P6 S18\n1.0\n6.520436 0.019082 0.550504\n0.471318 9.225232 5.163410\n0.040773 0.011981 10.582346\nZn P S\n4 6 18\ndirect\n0.323000 0.951646 0.300550 Zn\n0.677001 0.048354 0.699450 Zn\n0.322999 0.300550 0.951646 Zn\n0.677001 0.699450 0.048354 Zn\n0.289967 0.623857 0.623857 P\n0.375461 0.281382 0.281382 P\n0.624540 0.718618 0.718618 P\n0.651842 0.024247 0.024247 P\n0.348158 0.975752 0.975753 P\n0.710034 0.376143 0.376143 P\n0.705814 0.258685 0.258685 S\n0.294186 0.741315 0.741315 S\n0.327293 0.757462 0.081190 S\n0.844473 0.566745 0.267078 S\n0.155528 0.732921 0.433255 S\n0.155527 0.433255 0.732922 S\n0.844473 0.267078 0.566745 S\n0.755785 0.907786 0.584232 S\n0.755785 0.584232 0.907786 S\n0.244215 0.092214 0.415768 S\n0.327293 0.081190 0.757463 S\n0.846934 0.926616 0.926617 S\n0.672707 0.918809 0.242538 S\n0.380572 0.397825 0.397825 S\n0.619429 0.602175 0.602175 S\n0.153066 0.073384 0.073384 S\n0.244215 0.415768 0.092214 S\n0.672707 0.242537 0.918810 S\n",
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],
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"volume": 635.8564487218496,
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"formula_full": "Zn4 P6 S18",
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"spacegroup": 12
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{
"id": "jvasp-38050",
"created_at": "2022-09-04T14:38:05.711329Z",
"updated_at": "2022-09-04T14:38:05.711349Z",
"structure_string": "Sr2 W2 N6\n1.0\n1.963087 3.094055 1.119580\n-0.012513 -0.021729 -6.474195\n-5.751626 3.097829 1.523872\nSr W N\n2 2 6\ndirect\n0.382547 0.765093 0.665482 Sr\n0.617455 0.234908 0.334518 Sr\n0.151971 0.303942 0.868067 W\n0.848031 0.696059 0.131933 W\n0.154375 0.308751 0.601557 N\n0.002380 0.004761 0.106245 N\n-0.002381 -0.004761 0.893755 N\n0.320382 0.640762 0.023733 N\n0.679620 0.359239 0.976267 N\n0.845626 0.691250 0.398443 N\n",
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"elements": [
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],
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"density": 6.742996454854264,
"density_atomic": 0.06476850334255087,
"volume": 154.3960333174831,
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"formula_full": "Sr2 W2 N6",
"formula_reduced": "SrWN3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-36680",
"created_at": "2022-09-04T14:38:06.024554Z",
"updated_at": "2022-09-04T14:38:06.024577Z",
"structure_string": "Ca2 W2 N6\n1.0\n-2.028944 -2.889723 -0.884715\n-4.795880 2.890341 1.557891\n2.017219 2.889058 -6.574421\nCa W N\n2 2 6\ndirect\n0.590232 0.290821 0.180466 Ca\n0.409766 0.709178 0.819534 Ca\n0.157155 0.871867 0.314311 W\n0.842843 0.128133 0.685689 W\n0.131420 0.551499 0.262841 N\n0.868577 0.448500 0.737158 N\n0.967352 0.061569 0.934708 N\n0.308631 0.979134 0.617264 N\n0.032646 0.938430 0.065291 N\n0.691366 0.020866 0.382736 N\n",
"nsites": 10,
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],
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"volume": 147.1351994029391,
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"formula_full": "Ca2 W2 N6",
"formula_reduced": "CaWN3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-55815",
"created_at": "2022-09-04T14:38:07.580599Z",
"updated_at": "2022-09-04T14:38:07.580610Z",
"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.555196 0.031289 2.750540\n1.166300 5.431475 2.750540\n0.071257 0.057912 6.484143\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199152 0.582109 0.280543 H\n0.417890 0.800848 0.719456 H\n0.800850 0.417890 0.719455 H\n0.674744 0.210090 0.767144 H\n0.789910 0.325258 0.232855 H\n0.731882 0.731880 0.841974 H\n0.210091 0.674741 0.767144 H\n0.181086 0.181086 0.452747 H\n0.818915 0.818915 0.547252 H\n0.268121 0.268119 0.158024 H\n0.325259 0.789909 0.232854 H\n0.582111 0.199151 0.280543 H\n0.276199 0.276198 0.826855 Cl\n0.723803 0.723801 0.173145 Cl\n0.715624 0.715621 0.704044 O\n0.284378 0.284376 0.295957 O\n0.834062 0.239093 0.739219 O\n0.760908 0.165939 0.260779 O\n0.239094 0.834060 0.739220 O\n0.165940 0.760906 0.260779 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 2.038175284590532,
"density_atomic": 0.10844233098422441,
"volume": 193.65131502987484,
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"formula_full": "Ni1 H12 Cl2 O6",
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"formula_anonymous": "AB2C6D12",
"energy_above_hull": 2.7654910254761904,
"spacegroup": 12
},
{
"id": "jvasp-48217",
"created_at": "2022-09-04T14:38:05.812691Z",
"updated_at": "2022-09-04T14:38:05.812707Z",
"structure_string": "Li3 Fe2 O6\n1.0\n4.889665 -0.004816 0.002812\n-2.431027 4.242491 0.000433\n-0.844005 -1.452056 4.632800\nLi Fe O\n3 2 6\ndirect\n0.999382 0.495198 0.000558 Li\n0.650689 0.844373 0.001068 Li\n0.348545 0.146506 0.001071 Li\n0.832238 0.663256 0.500896 Fe\n0.167428 0.328063 0.500897 Fe\n0.791370 0.287192 0.270817 O\n0.208276 0.704098 0.731013 O\n0.422647 0.548054 0.274288 O\n0.947451 0.072864 0.727505 O\n0.577041 0.443273 0.727501 O\n0.052230 0.918461 0.274278 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.949575805391718,
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"volume": 96.07330115485462,
"volume_molar": 5.259699480294591,
"formula_full": "Li3 Fe2 O6",
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"formula_anonymous": "A2B3C6",
"energy_above_hull": 2.414482909090909,
"spacegroup": 12
}
]
}